In the Postgenom era one of the remaining major challenges is the detailed understanding of protein networks within the living cell. Currently, there is a large gap between the detailed understanding of proteins in vitro and their description in interaction pathway maps in systems biology. In order to contribute to a more detailed understanding of protein interactions a combined approach of x-r...

In this paper we propose a class of efficient Generalized Method-of-Moments (GMM) algorithms for computing parameters of the Plackett-Luce model, where the data consists of full rankings over alternatives. Our technique is based on breaking the full rankings into pairwise comparisons, and then computing parameters that satisfy a set of generalized moment conditions. We identify conditions for t...

Ru(II) "piano-stool" complexes belong to group of biologically active metallocomplexes with promising anticancer activity. In this study, we investigate the reaction mechanism of [(η(6)-benzene)Ru(II)(en)(H(2)O)](2+) (en = ethylenediamine) complex binding to DNA by hybrid QM/MM computational techniques. The reaction when the Ru(II) complex is coordinated on N7-guanine from major groove is explo...

The crystal structure of human muscle creatine kinase has been determined by the molecular-replacement method and refined at 3.5A resolution. The structures of both the monomer and the dimer closely resemble those of the other known structures in the creatine kinase family. Two types of dimers, one with a non-crystallographic twofold symmetry axis and the other with a crystallographic twofold s...

The mathematical formalisms for classical and quantum physics look nothing alike. This is surely one reason why physics students find it difficult to learn quantum mechanics. It is surely also one of the reasons why QM fascinates philosophers — because its formalism seems to resist comparison with the formalism of classical physics. Our goal: We want to overcome this situation of apparent Kuhni...

In this work, we have tested 30 different adsorption situations in several coverage scenarios for the 1-amino-3-cyclopentene (ACP) molecule on the Si(100) surface. We have used a five-spot testing zone inserted in the high-level part of a quantum-mechanical/quantum-mechanical study performed in a big cluster. By defining several different scenarios, each one with a typical adsorption energy, we...

Ferdinand Jamitzky Leibniz Supercomputing Centre (LRZ) Boltzmannstrasse 1 85748 Garching, Germany [email protected] Helmut Satzger Leibniz Supercomputing Centre (LRZ) Boltzmannstrasse 1 85748 Garching, Germany [email protected] Gerald Mathias Ludwig-MaximiliansUniversität München, Lehrstuhl für BioMolekulare Optik Oettingenstrasse 67 80538 München, Germany [email protected]...

The effect of Mg2+ on the thermal inactivation and unfolding of rabbit muscle creatine kinase has been studied for various temperatures and Mg2+ concentrations. Increasing the Mg2+ concentration in the denatured system significantly enhanced the inactivation and unfolding of creatine kinase during thermal denaturation. The analysis of the kinetic course of substrate reaction during thermal inac...

This paper presents a WiFi-aided magnetic matching (MM) algorithm for indoor pedestrian navigation with consumer portable devices. This algorithm reduces both the mismatching rate (i.e., the rate of matching to an incorrect point that is more than 20 m away from the true value) and computational load of MM by using WiFi positioning solutions to limit the MM search space. Walking tests with Sams...